4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C31H30BrNO5 — CID 22128667

IUPAC4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCOc3ccc(Br)cc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H30BrNO5/c32-26-9-13-28(14-10-26)37-18-17-36-27-11-7-24(8-12-27)29-15-16-33(31(34)35)20-30(29)38-21-22-5-6-23-3-1-2-4-25(23)19-22/h1-14,19,29-30H,15-18,20-21H2,(H,34,35)
InChIKeyOYFWJYWYOAUZBV-UHFFFAOYSA-N
MW576.49 g/mol
LogP7.11
Rot. Bonds9

About 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 22128667) has the molecular formula C31H30BrNO5 and a molecular weight of 576.49 g/mol. Its IUPAC name is 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
PubChem CID22128667
Molecular FormulaC31H30BrNO5
Molecular Weight576.49 g/mol
Exact Mass575.13
IUPAC Name4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCOc3ccc(Br)cc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H30BrNO5/c32-26-9-13-28(14-10-26)37-18-17-36-27-11-7-24(8-12-27)29-15-16-33(31(34)35)20-30(29)38-21-22-5-6-23-3-1-2-4-25(23)19-22/h1-14,19,29-30H,15-18,20-21H2,(H,34,35)
InChIKeyOYFWJYWYOAUZBV-UHFFFAOYSA-N
XLogP7.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 22128667) is 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OCCOc3ccc(Br)cc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The InChIKey is OYFWJYWYOAUZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrNO5/c32-26-9-13-28(14-10-26)37-18-17-36-27-11-7-24(8-12-27)29-15-16-33(31(34)35)20-30(29)38-21-22-5-6-23-3-1-2-4-25(23)19-22/h1-14,19,29-30H,15-18,20-21H2,(H,34,35).
What are the key properties of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 576.49 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).